methyl 2-bromo-3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate

• ChemBase ID: 799459
• Molecular Formular: C16H17BrFNO2
• Molecular Mass: 354.2140832
• Monoisotopic Mass: 353.04266901
• SMILES: c1(c(c2ccc(cc2[nH]1)C(=O)OC)C1C(CCCC1)F)Br
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(c2C1CCCCC1F)Br
• InChI: InChI=1S/C16H17BrFNO2/c1-21-16(20)9-6-7-11-13(8-9)19-15(17)14(11)10-4-2-3-5-12(10)18/h6-8,10,12,19H,2-5H2,1H3
• InChIKey: FQQSJXAZKIBOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 2-bromo-3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
• Synonyms: trans-methyl 2-bromo-3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate

Database IDs

• CAS Number: 936711-52-3

CALCULATED PROPERTIES

• Acid pKa: 12.846463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.241909
• LogD (pH = 7.4): 4.2419076
• Log P: 4.241909
• Molar Refractivity: 82.6666 cm^3
• Polarizability: 32.71 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%